1-(4-methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone

C17H19N3OS — CID 766644

IUPAC1-(4-methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone
SMILESCSc1nc(-c2ccccc2)nc(N2CCCC2)c1C(C)=O
InChIInChI=1S/C17H19N3OS/c1-12(21)14-16(20-10-6-7-11-20)18-15(19-17(14)22-2)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-11H2,1-2H3
InChIKeyXTJRMLAYKWEMFA-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.67
Rot. Bonds4

About 1-(4-methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone

1-(4-methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone (PubChem CID 766644) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-(4-methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone
PubChem CID766644
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name1-(4-methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone
SMILESCSc1nc(-c2ccccc2)nc(N2CCCC2)c1C(C)=O
InChIInChI=1S/C17H19N3OS/c1-12(21)14-16(20-10-6-7-11-20)18-15(19-17(14)22-2)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-11H2,1-2H3
InChIKeyXTJRMLAYKWEMFA-UHFFFAOYSA-N
XLogP3.67
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-Acetyl-6-(methylsulfanyl)-2-phenylpyrimidin-4-YL]-2-methylpropanamide
CID 4067705
1-[4-Amino-6-(methylthio)-2-phenyl-5-pyrimidinyl]ethanone
CID 2834002
1-(4-Methylsulfanyl-6-morpholin-4-yl-2-phenylpyrimidin-5-yl)ethanone
CID 780203
N-[5-acetyl-6-(methylsulfanyl)-2-phenylpyrimidin-4-yl]acetamide
CID 2870744
Ethyl 2-(3-methylphenyl)-6-(1-pyrrolidinyl)-4-pyrimidinyl sulfide
CID 852307
Ethyl 2-(4-fluorophenyl)-6-(1-pyrrolidinyl)-4-pyrimidinyl sulfide
CID 852309
2-(4-Fluorophenyl)-6-(1-pyrrolidinyl)-4-pyrimidinyl isopropyl sulfide
CID 852310
Ethyl 2-(4-methylphenyl)-6-(1-pyrrolidinyl)-4-pyrimidinyl sulfide
CID 852311
Isopropyl 2-phenyl-6-(1-pyrrolidinyl)-4-pyrimidinyl sulfide
CID 852314
4-(methylsulfanyl)-2,7-diphenylpyrido[2,3-d]pyrimidin-5(8H)-one
CID 683953
1-[4-Amino-6-(benzylthio)-2-phenyl-5-pyrimidinyl]ethanone
CID 42560846
1-[4,6-Bis(methylthio)-2-phenyl-5-pyrimidinyl]ethanone
CID 672426

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone?
The IUPAC name of 1-(4-methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone (CID 766644) is 1-(4-methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(4-methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(4-methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone is CSc1nc(-c2ccccc2)nc(N2CCCC2)c1C(C)=O.
What is the InChIKey of 1-(4-methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone?
The InChIKey is XTJRMLAYKWEMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-12(21)14-16(20-10-6-7-11-20)18-15(19-17(14)22-2)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-11H2,1-2H3.
What are the key properties of 1-(4-methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone?
1-(4-methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone has a molecular weight of 313.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone is sourced from PubChem (CID 766644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).